(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile

C17H9ClF6N2O2S — CID 2819192

IUPAC(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C17H9ClF6N2O2S/c18-14-3-1-2-4-15(14)29(27,28)13(8-25)9-26-12-6-10(16(19,20)21)5-11(7-12)17(22,23)24/h1-7,9,26H/b13-9+
InChIKeyQIOSIKFRRAOTCM-UKTHLTGXSA-N
MW454.78 g/mol
LogP5.63
Rot. Bonds4

About (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile

(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 2819192) has the molecular formula C17H9ClF6N2O2S and a molecular weight of 454.78 g/mol. Its IUPAC name is (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile
PubChem CID2819192
Molecular FormulaC17H9ClF6N2O2S
Molecular Weight454.78 g/mol
Exact Mass454.00
IUPAC Name(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C17H9ClF6N2O2S/c18-14-3-1-2-4-15(14)29(27,28)13(8-25)9-26-12-6-10(16(19,20)21)5-11(7-12)17(22,23)24/h1-7,9,26H/b13-9+
InChIKeyQIOSIKFRRAOTCM-UKTHLTGXSA-N
XLogP5.63
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.78
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile (CID 2819192) is (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile is N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is QIOSIKFRRAOTCM-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H9ClF6N2O2S/c18-14-3-1-2-4-15(14)29(27,28)13(8-25)9-26-12-6-10(16(19,20)21)5-11(7-12)17(22,23)24/h1-7,9,26H/b13-9+.
What are the key properties of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile?
(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 454.78 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 2819192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).